2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanenitrile

C11H22N2OS — CID 66103864

IUPAC2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanenitrile
SMILESCC(CO)CSCCCCC(C)(N)C#N
InChIInChI=1S/C11H22N2OS/c1-10(7-14)8-15-6-4-3-5-11(2,13)9-12/h10,14H,3-8,13H2,1-2H3
InChIKeyBHUBMDBMPQXVND-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.76
Rot. Bonds8

About 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanenitrile

2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanenitrile (PubChem CID 66103864) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanenitrile.

Molecular Properties

Compound Name2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanenitrile
PubChem CID66103864
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanenitrile
SMILESCC(CO)CSCCCCC(C)(N)C#N
InChIInChI=1S/C11H22N2OS/c1-10(7-14)8-15-6-4-3-5-11(2,13)9-12/h10,14H,3-8,13H2,1-2H3
InChIKeyBHUBMDBMPQXVND-UHFFFAOYSA-N
XLogP1.76
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanenitrile?
The IUPAC name of 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanenitrile (CID 66103864) is 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanenitrile.
What is the SMILES notation for 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanenitrile?
The canonical SMILES for 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanenitrile is CC(CO)CSCCCCC(C)(N)C#N.
What is the InChIKey of 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanenitrile?
The InChIKey is BHUBMDBMPQXVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-10(7-14)8-15-6-4-3-5-11(2,13)9-12/h10,14H,3-8,13H2,1-2H3.
What are the key properties of 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanenitrile?
2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanenitrile has a molecular weight of 230.38 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanenitrile is sourced from PubChem (CID 66103864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).